N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide

C34H35Cl3N6O4 — CID 135997822

IUPACN-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide
SMILESCCN(C(=O)C1OC12CCC(C)CC2C)c1cccc(/N=C2\NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2/N=N/c2ccc(OC)cc2)c1
InChIInChI=1S/C34H35Cl3N6O4/c1-5-42(33(45)30-34(47-30)14-13-19(2)15-20(34)3)24-8-6-7-23(18-24)38-31-28(40-39-22-9-11-25(46-4)12-10-22)32(44)43(41-31)29-26(36)16-21(35)17-27(29)37/h6-12,16-20,28,30H,5,13-15H2,1-4H3,(H,38,41)/b40-39+
InChIKeyZEIKIQXMKUWLCC-XQQUEIPISA-N
MW698.05 g/mol
LogP8.34
Rot. Bonds8

About N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide

N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide (PubChem CID 135997822) has the molecular formula C34H35Cl3N6O4 and a molecular weight of 698.05 g/mol. Its IUPAC name is N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide
PubChem CID135997822
Molecular FormulaC34H35Cl3N6O4
Molecular Weight698.05 g/mol
Exact Mass696.18
IUPAC NameN-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide
SMILESCCN(C(=O)C1OC12CCC(C)CC2C)c1cccc(/N=C2\NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2/N=N/c2ccc(OC)cc2)c1
InChIInChI=1S/C34H35Cl3N6O4/c1-5-42(33(45)30-34(47-30)14-13-19(2)15-20(34)3)24-8-6-7-23(18-24)38-31-28(40-39-22-9-11-25(46-4)12-10-22)32(44)43(41-31)29-26(36)16-21(35)17-27(29)37/h6-12,16-20,28,30H,5,13-15H2,1-4H3,(H,38,41)/b40-39+
InChIKeyZEIKIQXMKUWLCC-XQQUEIPISA-N
XLogP8.34
TPSA111.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.05
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide (CID 135997822) is N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide is CCN(C(=O)C1OC12CCC(C)CC2C)c1cccc(/N=C2\NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2/N=N/c2ccc(OC)cc2)c1.
What is the InChIKey of N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide?
The InChIKey is ZEIKIQXMKUWLCC-XQQUEIPISA-N. The full InChI is InChI=1S/C34H35Cl3N6O4/c1-5-42(33(45)30-34(47-30)14-13-19(2)15-20(34)3)24-8-6-7-23(18-24)38-31-28(40-39-22-9-11-25(46-4)12-10-22)32(44)43(41-31)29-26(36)16-21(35)17-27(29)37/h6-12,16-20,28,30H,5,13-15H2,1-4H3,(H,38,41)/b40-39+.
What are the key properties of N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide?
N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide has a molecular weight of 698.05 g/mol, XLogP of 8.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 135997822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).